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Effect of pore wall model on prediction of diffusion coefficients for graphitic slit pores

Cai, Q, Biggs, MJ and Seaton, NA (2008) Effect of pore wall model on prediction of diffusion coefficients for graphitic slit pores Physical Chemistry Chemical Physics, 10 (18). pp. 2519-2527.

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Abstract

The effect of the pore wall model on the self-diffusion coefficient and transport diffusivity predicted for methane in graphitic slit pores by equilibrium molecular dynamics (EMD) and non-equilibrium MD (NEMD) is investigated. Three pore wall models are compared-a structured wall and a smooth (specular) wall, both with a thermostat applied to the fluid to maintain the desired temperature, and a structured wall combined with the diffuse thermalizing scattering algorithm of MacElroy and Boyle (Chem. Eng. J., 1999, 74, 85). Pore sizes ranging between 7 and 35 Å and five pressures in the range of 1-40 bar are considered. The diffuse thermalizing wall yields incorrect self-diffusion coefficients and transport diffusivities for the graphitic slit pore model and should not be used. Surprisingly, the smooth specular wall gives self-diffusion coefficients inline with those obtained using the structured wall, indicating that this computationally much faster wall can be used for studying this phenomenon provided the fluid-wall interactions are somewhat weaker than the fluid-fluid interactions. The structured wall is required, however, if the transport diffusivity is of interest. © the Owner Societies.

Item Type: Article
Divisions : Faculty of Engineering and Physical Sciences > Chemical and Process Engineering
Authors :
AuthorsEmailORCID
Cai, QUNSPECIFIEDUNSPECIFIED
Biggs, MJUNSPECIFIEDUNSPECIFIED
Seaton, NAUNSPECIFIEDUNSPECIFIED
Date : 2008
Identification Number : https://doi.org/10.1039/b716648f
Depositing User : Symplectic Elements
Date Deposited : 28 Mar 2017 13:23
Last Modified : 28 Mar 2017 13:23
URI: http://epubs.surrey.ac.uk/id/eprint/803936

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